Indirect effects of the Mn incorporation on the electronic structure of nanocrystalline GaN

Quimica nova

Leite, Douglas Marcel Gonçalves¹  Mazini, Melânia Cristina¹  Silva, José Humberto Dias da¹  Sambrano, Julio Ricardo¹  Cavalheiro, Alberto Adriano² 

[1] Universidade Estadual Paulista, Bauru, Brasil;Universidade Estadual de Mato Grosso do Sul, Navirai, Brasil

关键词: GaN;    diluted magnetic semiconductor (DMS);    DFT.;   

DOI  :  10.1590/S0100-40422010000400013

学科分类：化学（综合）

来源: Sociedade Brasileira de Quimica

【 摘 要 】

A computationalmethod to simulate the changes in the electronic structure of Ga1-xMnxNwas performed in order to improve the understanding of the indirect contributionof Mn atoms. This periodic quantum-mechanical method is based on density functionaltheory at B3LYP level. The electronic structures are compared with experimentaldata of the absorption edge of the GaMnN. It was observed that the indirectinfluence of Mn through the structural parameters can account for the main partof the band gap variation for materials in the diluted regime (x<0.08), andis still significant for higher compositions (x~0.18).

【 授权许可】

CC BY